CID 156961111

4-methylheptadecanoylcarnitine

Structural Information

Molecular Formula
C25H50NO4
SMILES
CCCCCCCCCCCCCC(C)CCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C25H49NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-22(2)18-19-25(29)30-23(20-24(27)28)21-26(3,4)5/h22-23H,6-21H2,1-5H3/p+1
InChIKey
NCBIDRSLADQJIR-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(4-methylheptadecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.374 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.38128 221.4
[M+Na]+ 451.36322 226.2
[M+NH4]+ 446.40782 196.3
[M+K]+ 467.33716 190.4
[M-H]- 427.36672 184.9
[M+Na-2H]- 449.34867 209.9
[M]+ 428.37345 221.6
[M]- 428.37455 221.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.